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Compound Detail

CHEMBL397425

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COc1ccc(/C=C\c2ccc(OC)c(O)c2)c(OC)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL397425
Phase Preclinical
Structure Type MOL
InChI Key QNSRCHJBRNLLRE-XQRVVYSFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

287.3
MW (Da)
2.98
ALogP
5
HBA
1
HBD
60.8
PSA (Ų)
0.92
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17NO4
MW 287.31
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.06

Activity Summary

IC50 1 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.47 6.47 342.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 342.0 nM 6.47 Cytotoxicity against human CEM cells 17197178

Literature References

PubMed DOI Target Context # Activities
17197178 10.1016/j.bmcl.2006.12.034 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine